REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uun_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 K N 2.571 122.923 120.400 -0.080 0.000 4.834 2 K HA -0.148 4.172 4.320 -0.000 0.000 0.294 2 K C -0.609 175.941 176.600 -0.084 0.000 0.659 2 K CA 1.673 57.916 56.287 -0.073 0.000 0.760 2 K CB -0.539 31.923 32.500 -0.062 0.000 2.111 2 K HN 0.610 nan 8.250 nan 0.000 0.355 3 T N 1.212 115.718 114.554 -0.079 0.000 2.883 3 T HA 0.468 4.818 4.350 -0.000 0.000 0.301 3 T C -2.146 172.505 174.700 -0.081 0.000 1.158 3 T CA -1.797 60.255 62.100 -0.080 0.000 1.007 3 T CB 1.958 70.772 68.868 -0.090 0.000 1.186 3 T HN 0.019 nan 8.240 nan 0.000 0.499 4 P HA -0.066 nan 4.420 nan 0.000 0.216 4 P C 1.743 178.973 177.300 -0.117 0.000 1.157 4 P CA 1.073 64.110 63.100 -0.106 0.000 0.880 4 P CB -0.012 31.604 31.700 -0.139 0.000 0.791 5 L N -1.240 119.900 121.223 -0.138 0.000 2.027 5 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 5 L C 2.585 179.408 176.870 -0.079 0.000 1.074 5 L CA 2.419 57.187 54.840 -0.120 0.000 0.745 5 L CB -1.832 40.154 42.059 -0.123 0.000 0.898 5 L HN 0.168 nan 8.230 nan 0.000 0.433 6 T N -4.243 110.267 114.554 -0.073 0.000 2.896 6 T HA -0.167 4.183 4.350 -0.000 0.000 0.263 6 T C 1.485 176.151 174.700 -0.057 0.000 1.050 6 T CA 1.191 63.255 62.100 -0.061 0.000 1.140 6 T CB -0.320 68.511 68.868 -0.062 0.000 0.877 6 T HN 0.136 nan 8.240 nan 0.000 0.457 7 D N 1.898 122.263 120.400 -0.059 0.000 2.123 7 D HA -0.012 4.628 4.640 -0.000 0.000 0.196 7 D C 2.326 178.598 176.300 -0.047 0.000 0.992 7 D CA 1.458 55.428 54.000 -0.051 0.000 0.833 7 D CB -0.497 40.273 40.800 -0.050 0.000 0.954 7 D HN 0.541 nan 8.370 nan 0.000 0.455 8 A N -0.279 122.509 122.820 -0.054 0.000 1.845 8 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 8 A C 2.490 180.048 177.584 -0.043 0.000 1.195 8 A CA 1.557 53.565 52.037 -0.049 0.000 0.616 8 A CB -0.970 17.994 19.000 -0.059 0.000 0.832 8 A HN 0.171 nan 8.150 nan 0.000 0.443 9 V N -0.219 119.668 119.914 -0.046 0.000 2.392 9 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 9 V C 2.810 178.877 176.094 -0.045 0.000 1.059 9 V CA 2.355 64.628 62.300 -0.044 0.000 1.051 9 V CB -0.788 31.008 31.823 -0.044 0.000 0.658 9 V HN 0.575 nan 8.190 nan 0.000 0.455 10 S N -0.330 115.343 115.700 -0.043 0.000 2.383 10 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 10 S C 2.062 176.641 174.600 -0.036 0.000 1.030 10 S CA 2.075 60.251 58.200 -0.040 0.000 1.002 10 S CB -0.287 62.890 63.200 -0.039 0.000 0.829 10 S HN 0.813 nan 8.310 nan 0.000 0.467 11 T N 1.583 116.118 114.554 -0.032 0.000 2.896 11 T HA 0.153 4.503 4.350 -0.000 0.000 0.263 11 T C 2.086 176.770 174.700 -0.026 0.000 1.050 11 T CA 0.918 63.003 62.100 -0.026 0.000 1.140 11 T CB -0.467 68.388 68.868 -0.021 0.000 0.877 11 T HN 0.396 nan 8.240 nan 0.000 0.457 12 A N 2.143 124.946 122.820 -0.030 0.000 1.877 12 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 12 A C 2.174 179.731 177.584 -0.045 0.000 1.186 12 A CA 1.962 53.981 52.037 -0.029 0.000 0.620 12 A CB -0.912 18.070 19.000 -0.030 0.000 0.822 12 A HN 0.432 nan 8.150 nan 0.000 0.443 13 D N 0.017 120.384 120.400 -0.055 0.000 2.117 13 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 13 D C 2.324 178.594 176.300 -0.050 0.000 0.987 13 D CA 1.990 55.952 54.000 -0.065 0.000 0.829 13 D CB -0.132 40.630 40.800 -0.064 0.000 0.961 13 D HN 0.483 nan 8.370 nan 0.000 0.460 14 S N -0.874 114.804 115.700 -0.038 0.000 2.447 14 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 14 S C 1.647 176.233 174.600 -0.024 0.000 1.006 14 S CA 0.641 58.824 58.200 -0.029 0.000 0.957 14 S CB -0.347 62.838 63.200 -0.024 0.000 0.773 14 S HN 0.322 nan 8.310 nan 0.000 0.507 15 Q N 0.625 120.412 119.800 -0.022 0.000 2.319 15 Q HA 0.402 4.742 4.340 -0.000 0.000 0.202 15 Q C 1.104 177.096 176.000 -0.015 0.000 0.896 15 Q CA 0.235 56.030 55.803 -0.014 0.000 0.942 15 Q CB 0.229 28.964 28.738 -0.006 0.000 1.083 15 Q HN 0.676 nan 8.270 nan 0.000 0.510 16 G N 2.179 110.960 108.800 -0.031 0.000 2.221 16 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 16 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 16 G C -0.251 174.626 174.900 -0.038 0.000 1.041 16 G CA 0.526 45.600 45.100 -0.043 0.000 0.807 16 G HN 0.396 nan 8.290 nan 0.000 0.502 17 R N -1.558 118.923 120.500 -0.033 0.000 2.807 17 R HA 0.774 5.114 4.340 -0.000 0.000 0.276 17 R C -0.191 176.114 176.300 0.008 0.000 0.979 17 R CA -1.264 54.852 56.100 0.027 0.000 0.928 17 R CB 1.185 31.523 30.300 0.064 0.000 1.191 17 R HN -0.027 nan 8.270 nan 0.000 0.471 18 F N 1.232 121.174 119.950 -0.012 0.000 2.539 18 F HA 0.110 4.637 4.527 -0.000 0.000 0.340 18 F C 0.872 176.661 175.800 -0.018 0.000 1.185 18 F CA -0.131 57.860 58.000 -0.014 0.000 1.333 18 F CB 0.394 39.386 39.000 -0.013 0.000 1.152 18 F HN 0.223 nan 8.300 nan 0.000 0.602 19 L N 2.214 123.537 121.223 0.168 0.000 2.455 19 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 19 L C 0.490 177.405 176.870 0.075 0.000 1.174 19 L CA -0.173 54.714 54.840 0.079 0.000 0.869 19 L CB 0.192 42.278 42.059 0.044 0.000 1.130 19 L HN 0.732 nan 8.230 nan 0.000 0.474 20 S N 0.360 116.082 115.700 0.036 0.000 2.768 20 S HA 0.281 4.751 4.470 -0.000 0.000 0.300 20 S C 1.168 175.763 174.600 -0.008 0.000 1.122 20 S CA -0.096 58.115 58.200 0.019 0.000 0.995 20 S CB 1.468 64.680 63.200 0.021 0.000 1.195 20 S HN 0.683 nan 8.310 nan 0.000 0.547 21 S N 0.275 115.969 115.700 -0.010 0.000 2.420 21 S HA -0.153 4.317 4.470 -0.000 0.000 0.237 21 S C 1.659 176.243 174.600 -0.027 0.000 1.023 21 S CA 1.907 60.095 58.200 -0.020 0.000 0.991 21 S CB -1.773 61.431 63.200 0.007 0.000 0.792 21 S HN 0.783 nan 8.310 nan 0.000 0.488 22 T N 2.573 117.119 114.554 -0.013 0.000 2.580 22 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 22 T C 1.705 176.384 174.700 -0.035 0.000 1.063 22 T CA 2.053 64.146 62.100 -0.013 0.000 1.170 22 T CB -0.651 68.213 68.868 -0.006 0.000 0.863 22 T HN 0.603 nan 8.240 nan 0.000 0.418 23 E N 0.621 120.796 120.200 -0.042 0.000 2.153 23 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 23 E C 2.211 178.744 176.600 -0.111 0.000 0.988 23 E CA 0.619 56.983 56.400 -0.061 0.000 0.811 23 E CB -0.303 29.372 29.700 -0.043 0.000 0.746 23 E HN 0.387 nan 8.360 nan 0.000 0.466 24 I N 0.826 121.306 120.570 -0.150 0.000 2.226 24 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 24 I C 2.182 178.042 176.117 -0.429 0.000 1.100 24 I CA 1.504 62.617 61.300 -0.311 0.000 1.374 24 I CB -1.074 36.722 38.000 -0.340 0.000 1.057 24 I HN 0.223 nan 8.210 nan 0.000 0.413 25 Q N 0.296 119.973 119.800 -0.205 0.000 2.084 25 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 25 Q C 2.456 178.457 176.000 0.001 0.000 0.978 25 Q CA 1.518 57.306 55.803 -0.025 0.000 0.844 25 Q CB -0.095 28.683 28.738 0.067 0.000 0.898 25 Q HN 0.349 nan 8.270 nan 0.000 0.426 26 V N 0.849 120.734 119.914 -0.049 0.000 2.287 26 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 26 V C 2.251 178.288 176.094 -0.095 0.000 1.053 26 V CA 1.951 64.217 62.300 -0.056 0.000 1.027 26 V CB -1.112 30.668 31.823 -0.072 0.000 0.646 26 V HN 0.450 nan 8.190 nan 0.000 0.447 27 A N -0.447 122.286 122.820 -0.145 0.000 1.902 27 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 27 A C 2.047 179.630 177.584 -0.001 0.000 1.181 27 A CA 1.846 53.760 52.037 -0.205 0.000 0.623 27 A CB -0.698 18.256 19.000 -0.078 0.000 0.818 27 A HN 0.434 nan 8.150 nan 0.000 0.443 28 F N 0.451 120.454 119.950 0.088 0.000 2.095 28 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 28 F C 2.682 178.522 175.800 0.066 0.000 1.104 28 F CA 0.727 58.807 58.000 0.134 0.000 1.232 28 F CB -1.369 37.683 39.000 0.086 0.000 0.987 28 F HN 0.262 nan 8.300 nan 0.000 0.475 29 G N -0.679 108.239 108.800 0.197 0.000 2.446 29 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 29 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 29 G C 1.783 176.696 174.900 0.022 0.000 1.168 29 G CA 1.146 46.298 45.100 0.086 0.000 0.771 29 G HN 0.236 nan 8.290 nan 0.000 0.551 30 R N 0.127 120.574 120.500 -0.088 0.000 2.080 30 R HA -0.048 4.292 4.340 -0.000 0.000 0.236 30 R C 2.235 178.459 176.300 -0.126 0.000 1.137 30 R CA 1.600 57.580 56.100 -0.200 0.000 0.943 30 R CB -0.953 29.081 30.300 -0.442 0.000 0.846 30 R HN 0.334 nan 8.270 nan 0.000 0.431 31 F N 0.810 120.808 119.950 0.080 0.000 2.259 31 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 31 F C 2.511 178.348 175.800 0.063 0.000 1.088 31 F CA 1.119 59.164 58.000 0.076 0.000 1.358 31 F CB -0.570 38.493 39.000 0.105 0.000 1.040 31 F HN 0.067 nan 8.300 nan 0.000 0.505 32 R N 0.835 121.471 120.500 0.227 0.000 2.066 32 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 32 R C 2.104 178.456 176.300 0.086 0.000 1.131 32 R CA 1.587 57.764 56.100 0.127 0.000 0.955 32 R CB -0.660 29.695 30.300 0.091 0.000 0.851 32 R HN 0.239 nan 8.270 nan 0.000 0.432 33 Q N 0.430 120.271 119.800 0.067 0.000 2.170 33 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 33 Q C 1.860 177.895 176.000 0.058 0.000 0.976 33 Q CA 1.988 57.819 55.803 0.046 0.000 0.858 33 Q CB -0.369 28.385 28.738 0.027 0.000 0.907 33 Q HN 0.413 nan 8.270 nan 0.000 0.433 34 A N 0.397 123.266 122.820 0.080 0.000 1.917 34 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 34 A C 2.280 179.912 177.584 0.080 0.000 1.182 34 A CA 2.055 54.146 52.037 0.090 0.000 0.633 34 A CB -1.325 17.762 19.000 0.145 0.000 0.819 34 A HN 0.538 nan 8.150 nan 0.000 0.448 35 A N -0.021 122.846 122.820 0.078 0.000 1.859 35 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 35 A C 2.596 180.207 177.584 0.043 0.000 1.209 35 A CA 2.998 55.069 52.037 0.056 0.000 0.639 35 A CB -1.387 17.642 19.000 0.048 0.000 0.835 35 A HN 1.302 nan 8.150 nan 0.000 0.450 36 A N -0.915 121.928 122.820 0.038 0.000 1.908 36 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 36 A C 2.484 180.089 177.584 0.034 0.000 1.181 36 A CA 2.281 54.336 52.037 0.029 0.000 0.627 36 A CB -1.545 17.468 19.000 0.022 0.000 0.818 36 A HN 0.905 nan 8.150 nan 0.000 0.445 37 G N -0.197 108.631 108.800 0.047 0.000 2.433 37 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 37 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 37 G C 1.569 176.500 174.900 0.052 0.000 1.186 37 G CA 1.086 46.222 45.100 0.060 0.000 0.779 37 G HN 0.440 nan 8.290 nan 0.000 0.543 38 L N 0.489 121.743 121.223 0.051 0.000 2.046 38 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 38 L C 3.186 180.080 176.870 0.039 0.000 1.077 38 L CA 1.069 55.938 54.840 0.048 0.000 0.747 38 L CB -0.554 41.536 42.059 0.051 0.000 0.896 38 L HN 0.190 nan 8.230 nan 0.000 0.432 39 S N -0.071 115.649 115.700 0.034 0.000 2.369 39 S HA -0.298 4.172 4.470 -0.000 0.000 0.225 39 S C 2.205 176.817 174.600 0.020 0.000 1.043 39 S CA 1.614 59.830 58.200 0.026 0.000 1.074 39 S CB -0.393 62.820 63.200 0.022 0.000 0.962 39 S HN 0.519 nan 8.310 nan 0.000 0.433 40 A N 1.329 124.158 122.820 0.014 0.000 1.917 40 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 40 A C 2.347 179.936 177.584 0.008 0.000 1.182 40 A CA 2.188 54.223 52.037 -0.003 0.000 0.633 40 A CB -1.239 17.753 19.000 -0.013 0.000 0.819 40 A HN 0.600 nan 8.150 nan 0.000 0.448 41 A N -1.121 121.714 122.820 0.025 0.000 1.877 41 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 41 A C 2.321 179.923 177.584 0.030 0.000 1.186 41 A CA 2.376 54.431 52.037 0.031 0.000 0.620 41 A CB -1.408 17.619 19.000 0.045 0.000 0.822 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 T N 0.598 115.171 114.554 0.031 0.000 2.635 42 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 42 T C 2.218 176.934 174.700 0.027 0.000 1.040 42 T CA 1.984 64.102 62.100 0.030 0.000 1.156 42 T CB -0.624 68.261 68.868 0.028 0.000 0.863 42 T HN 0.635 nan 8.240 nan 0.000 0.430 43 A N 1.332 124.166 122.820 0.023 0.000 1.851 43 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 43 A C 2.378 179.981 177.584 0.032 0.000 1.195 43 A CA 1.443 53.495 52.037 0.025 0.000 0.622 43 A CB -1.036 17.976 19.000 0.019 0.000 0.831 43 A HN 0.471 nan 8.150 nan 0.000 0.444 44 L N -0.732 120.507 121.223 0.028 0.000 2.042 44 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 44 L C 2.827 179.720 176.870 0.038 0.000 1.076 44 L CA 1.846 56.710 54.840 0.040 0.000 0.749 44 L CB -0.971 41.106 42.059 0.031 0.000 0.893 44 L HN 0.381 nan 8.230 nan 0.000 0.432 45 T N -0.938 113.633 114.554 0.029 0.000 2.720 45 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 45 T C 2.123 176.842 174.700 0.031 0.000 1.037 45 T CA 1.783 63.899 62.100 0.027 0.000 1.144 45 T CB -0.230 68.654 68.868 0.027 0.000 0.864 45 T HN 0.551 nan 8.240 nan 0.000 0.444 46 S N 1.580 117.299 115.700 0.032 0.000 2.387 46 S HA 0.130 4.600 4.470 -0.000 0.000 0.226 46 S C 2.059 176.680 174.600 0.035 0.000 1.026 46 S CA 0.792 59.011 58.200 0.031 0.000 0.972 46 S CB -0.342 62.875 63.200 0.028 0.000 0.814 46 S HN 0.441 nan 8.310 nan 0.000 0.477 47 A N 0.788 123.634 122.820 0.043 0.000 2.291 47 A HA 0.738 5.058 4.320 -0.000 0.000 0.220 47 A C 2.058 179.677 177.584 0.057 0.000 1.262 47 A CA 0.722 52.790 52.037 0.051 0.000 0.867 47 A CB -1.066 17.971 19.000 0.061 0.000 0.888 47 A HN 0.774 nan 8.150 nan 0.000 0.487 48 A N 1.048 123.896 122.820 0.047 0.000 1.859 48 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 48 A C 1.748 179.359 177.584 0.045 0.000 1.209 48 A CA 2.123 54.187 52.037 0.046 0.000 0.639 48 A CB -0.547 18.472 19.000 0.033 0.000 0.835 48 A HN 0.484 nan 8.150 nan 0.000 0.450 49 D N -0.253 120.169 120.400 0.036 0.000 2.123 49 D HA 0.033 4.673 4.640 -0.000 0.000 0.200 49 D C 2.226 178.547 176.300 0.035 0.000 0.976 49 D CA 1.437 55.454 54.000 0.029 0.000 0.831 49 D CB -0.640 40.172 40.800 0.021 0.000 0.974 49 D HN 0.453 nan 8.370 nan 0.000 0.469 50 A N 1.013 123.861 122.820 0.047 0.000 1.908 50 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 50 A C 2.397 180.040 177.584 0.100 0.000 1.181 50 A CA 0.991 53.066 52.037 0.063 0.000 0.627 50 A CB -0.859 18.180 19.000 0.065 0.000 0.818 50 A HN 0.182 nan 8.150 nan 0.000 0.445 51 L N -0.518 120.776 121.223 0.118 0.000 2.017 51 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 51 L C 2.540 179.485 176.870 0.125 0.000 1.073 51 L CA 1.494 56.444 54.840 0.183 0.000 0.745 51 L CB -0.595 41.559 42.059 0.158 0.000 0.894 51 L HN 0.400 nan 8.230 nan 0.000 0.432 52 I N -0.623 119.981 120.570 0.056 0.000 2.099 52 I HA -0.303 3.867 4.170 -0.000 0.000 0.239 52 I C 2.655 178.726 176.117 -0.076 0.000 1.066 52 I CA 1.629 62.929 61.300 -0.001 0.000 1.324 52 I CB -0.465 37.538 38.000 0.005 0.000 1.037 52 I HN 0.224 nan 8.210 nan 0.000 0.401 53 S N 1.065 116.728 115.700 -0.062 0.000 2.356 53 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 53 S C 2.198 176.678 174.600 -0.200 0.000 1.032 53 S CA 1.258 59.398 58.200 -0.100 0.000 1.005 53 S CB -1.161 62.011 63.200 -0.047 0.000 0.867 53 S HN 0.630 nan 8.310 nan 0.000 0.449 54 G N 1.897 110.585 108.800 -0.186 0.000 2.491 54 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 54 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 54 G C 1.592 175.869 174.900 -1.038 0.000 1.180 54 G CA 1.214 46.060 45.100 -0.422 0.000 0.774 54 G HN 0.631 nan 8.290 nan 0.000 0.562 55 A N 1.252 123.586 122.820 -0.811 0.000 1.845 55 A HA 0.240 4.560 4.320 -0.000 0.000 0.215 55 A C 2.910 180.166 177.584 -0.547 0.000 1.195 55 A CA 2.686 54.318 52.037 -0.674 0.000 0.616 55 A CB -1.166 17.725 19.000 -0.181 0.000 0.832 55 A HN 1.049 nan 8.150 nan 0.000 0.443 56 A N -1.234 121.306 122.820 -0.467 0.000 1.915 56 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 56 A C 2.157 179.131 177.584 -1.016 0.000 1.198 56 A CA 2.541 54.163 52.037 -0.691 0.000 0.647 56 A CB -0.636 18.081 19.000 -0.472 0.000 0.825 56 A HN 0.538 nan 8.150 nan 0.000 0.456 57 Q N -0.736 118.708 119.800 -0.592 0.000 2.167 57 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 57 Q C 2.104 177.900 176.000 -0.341 0.000 0.970 57 Q CA 1.776 57.366 55.803 -0.354 0.000 0.855 57 Q CB -0.614 28.009 28.738 -0.192 0.000 0.911 57 Q HN 0.608 nan 8.270 nan 0.000 0.438 58 A N -0.846 121.711 122.820 -0.439 0.000 1.898 58 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 58 A C 2.219 179.671 177.584 -0.220 0.000 1.181 58 A CA 1.539 53.399 52.037 -0.294 0.000 0.620 58 A CB -0.708 18.103 19.000 -0.315 0.000 0.819 58 A HN 0.244 nan 8.150 nan 0.000 0.442 59 V N -0.894 118.843 119.914 -0.295 0.000 2.270 59 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 59 V C 2.420 178.471 176.094 -0.071 0.000 1.043 59 V CA 1.948 64.165 62.300 -0.139 0.000 1.014 59 V CB -1.214 30.454 31.823 -0.257 0.000 0.645 59 V HN 0.646 nan 8.190 nan 0.000 0.447 60 Y N 1.055 121.261 120.300 -0.156 0.000 2.181 60 Y HA -0.214 4.335 4.550 -0.000 0.000 0.284 60 Y C 2.537 178.340 175.900 -0.162 0.000 1.179 60 Y CA 0.993 58.983 58.100 -0.183 0.000 1.179 60 Y CB -1.334 37.021 38.460 -0.174 0.000 0.973 60 Y HN 0.335 nan 8.280 nan 0.000 0.519 61 N N -0.755 117.932 118.700 -0.023 0.000 2.106 61 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 61 N C 2.202 177.620 175.510 -0.153 0.000 1.029 61 N CA 1.417 54.422 53.050 -0.075 0.000 0.848 61 N CB -0.590 37.850 38.487 -0.079 0.000 1.007 61 N HN 0.261 nan 8.380 nan 0.000 0.423 62 S N -0.352 115.186 115.700 -0.270 0.000 2.399 62 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 62 S C 0.189 174.332 174.600 -0.761 0.000 1.022 62 S CA 0.925 58.774 58.200 -0.585 0.000 0.983 62 S CB -0.062 62.630 63.200 -0.845 0.000 0.803 62 S HN 0.213 nan 8.310 nan 0.000 0.480 63 F N 1.244 121.126 119.950 -0.113 0.000 2.542 63 F HA 0.422 4.949 4.527 -0.000 0.000 0.323 63 F C -1.917 173.633 175.800 -0.416 0.000 1.411 63 F CA -2.221 55.615 58.000 -0.274 0.000 1.124 63 F CB 1.183 39.896 39.000 -0.479 0.000 1.331 63 F HN 0.064 nan 8.300 nan 0.000 0.560 64 P HA -0.246 nan 4.420 nan 0.000 0.221 64 P C 1.524 178.752 177.300 -0.121 0.000 1.145 64 P CA 1.553 64.603 63.100 -0.083 0.000 0.795 64 P CB -0.277 31.409 31.700 -0.022 0.000 0.775 65 Y N 0.457 120.753 120.300 -0.007 0.000 2.315 65 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 65 Y C 2.181 177.966 175.900 -0.192 0.000 1.154 65 Y CA 1.513 59.561 58.100 -0.087 0.000 1.229 65 Y CB -2.607 35.825 38.460 -0.047 0.000 0.980 65 Y HN -0.024 nan 8.280 nan 0.000 0.540 66 T N -2.260 111.911 114.554 -0.637 0.000 2.946 66 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 66 T C 1.353 175.860 174.700 -0.321 0.000 1.104 66 T CA 1.469 63.288 62.100 -0.468 0.000 1.114 66 T CB -1.056 67.356 68.868 -0.760 0.000 0.867 66 T HN 0.658 nan 8.240 nan 0.000 0.513 67 T N -2.134 112.232 114.554 -0.314 0.000 3.054 67 T HA 0.245 4.595 4.350 -0.000 0.000 0.255 67 T C 1.853 176.426 174.700 -0.212 0.000 1.035 67 T CA 0.137 62.041 62.100 -0.327 0.000 0.941 67 T CB -0.494 68.134 68.868 -0.400 0.000 1.026 67 T HN 0.746 nan 8.240 nan 0.000 0.533 68 C N -0.467 118.727 119.300 -0.177 0.000 3.294 68 C HA 0.559 5.019 4.460 -0.000 0.000 0.441 68 C C 0.966 175.869 174.990 -0.145 0.000 1.364 68 C CA -0.798 58.141 59.018 -0.132 0.000 2.059 68 C CB -0.838 26.846 27.740 -0.093 0.000 2.925 68 C HN 0.408 nan 8.230 nan 0.000 0.633 69 M N 3.089 122.540 119.600 -0.248 0.000 2.248 69 M HA 0.161 4.641 4.480 -0.000 0.000 0.345 69 M C 0.253 176.458 176.300 -0.158 0.000 1.243 69 M CA 0.940 56.047 55.300 -0.322 0.000 1.090 69 M CB 0.572 32.701 32.600 -0.785 0.000 1.683 69 M HN 0.443 nan 8.290 nan 0.000 0.450 70 Q N 1.569 121.342 119.800 -0.044 0.000 2.396 70 Q HA 0.593 4.933 4.340 -0.000 0.000 0.221 70 Q C 0.262 176.356 176.000 0.155 0.000 1.025 70 Q CA 0.288 56.116 55.803 0.042 0.000 0.946 70 Q CB 1.088 29.843 28.738 0.028 0.000 1.224 70 Q HN 0.958 nan 8.270 nan 0.000 0.539 71 G N 0.667 109.557 108.800 0.150 0.000 2.675 71 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 71 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 71 G C -2.403 172.630 174.900 0.223 0.000 1.215 71 G CA -0.581 44.635 45.100 0.194 0.000 0.777 71 G HN 0.423 nan 8.290 nan 0.000 0.638 72 P HA 0.035 nan 4.420 nan 0.000 0.230 72 P C 1.565 178.919 177.300 0.090 0.000 1.168 72 P CA 1.053 64.222 63.100 0.114 0.000 0.793 72 P CB 0.029 31.800 31.700 0.119 0.000 0.851 73 N N -1.093 117.619 118.700 0.020 0.000 2.550 73 N HA -0.121 4.618 4.740 -0.000 0.000 0.186 73 N C 0.045 175.452 175.510 -0.171 0.000 1.110 73 N CA 0.742 53.742 53.050 -0.083 0.000 0.912 73 N CB -0.723 37.657 38.487 -0.179 0.000 0.968 73 N HN 0.196 nan 8.380 nan 0.000 0.448 74 Y N -0.428 119.925 120.300 0.087 0.000 2.650 74 Y HA 0.650 5.200 4.550 -0.000 0.000 0.331 74 Y C 0.448 176.291 175.900 -0.095 0.000 1.082 74 Y CA -1.389 56.681 58.100 -0.049 0.000 1.171 74 Y CB 1.319 39.763 38.460 -0.027 0.000 1.326 74 Y HN 0.002 nan 8.280 nan 0.000 0.513 75 A N 0.078 122.893 122.820 -0.008 0.000 3.041 75 A HA 0.601 4.921 4.320 -0.000 0.000 0.307 75 A C 0.990 178.465 177.584 -0.182 0.000 1.116 75 A CA 0.222 52.190 52.037 -0.115 0.000 1.001 75 A CB -0.985 17.901 19.000 -0.190 0.000 1.112 75 A HN 0.787 nan 8.150 nan 0.000 0.556 76 A N 0.194 122.956 122.820 -0.096 0.000 2.119 76 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 76 A C 0.776 178.303 177.584 -0.094 0.000 1.152 76 A CA 1.105 53.072 52.037 -0.117 0.000 0.708 76 A CB -0.200 18.751 19.000 -0.081 0.000 0.805 76 A HN 0.637 nan 8.150 nan 0.000 0.460 77 D N -3.268 117.092 120.400 -0.067 0.000 2.497 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 77 D C 0.603 176.870 176.300 -0.055 0.000 1.039 77 D CA -0.681 53.289 54.000 -0.050 0.000 1.052 77 D CB 0.422 41.210 40.800 -0.020 0.000 1.344 77 D HN -0.125 nan 8.370 nan 0.000 0.553 78 Q N -0.006 119.770 119.800 -0.041 0.000 2.084 78 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 78 Q C 2.003 177.989 176.000 -0.023 0.000 0.978 78 Q CA 1.805 57.586 55.803 -0.035 0.000 0.844 78 Q CB -0.159 28.564 28.738 -0.026 0.000 0.898 78 Q HN 0.552 nan 8.270 nan 0.000 0.426 79 R N -0.809 119.683 120.500 -0.013 0.000 2.133 79 R HA -0.195 4.145 4.340 -0.000 0.000 0.245 79 R C 2.018 178.316 176.300 -0.004 0.000 1.137 79 R CA 1.962 58.060 56.100 -0.004 0.000 0.947 79 R CB -0.929 29.374 30.300 0.006 0.000 0.865 79 R HN 0.457 nan 8.270 nan 0.000 0.437 80 G N 0.460 109.257 108.800 -0.005 0.000 2.394 80 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 80 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 80 G C 1.401 176.299 174.900 -0.004 0.000 1.176 80 G CA 0.722 45.822 45.100 -0.000 0.000 0.786 80 G HN 0.239 nan 8.290 nan 0.000 0.533 81 K N 0.597 120.979 120.400 -0.031 0.000 2.077 81 K HA -0.154 4.166 4.320 -0.000 0.000 0.213 81 K C 2.095 178.713 176.600 0.029 0.000 1.051 81 K CA 1.928 58.211 56.287 -0.006 0.000 0.929 81 K CB -0.221 32.244 32.500 -0.058 0.000 0.715 81 K HN 0.216 nan 8.250 nan 0.000 0.451 82 D N -0.279 120.122 120.400 0.001 0.000 2.091 82 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 82 D C 1.759 178.045 176.300 -0.023 0.000 0.980 82 D CA 0.860 54.854 54.000 -0.010 0.000 0.831 82 D CB -0.050 40.741 40.800 -0.015 0.000 0.987 82 D HN 0.078 nan 8.370 nan 0.000 0.460 83 K N 0.624 121.013 120.400 -0.017 0.000 2.034 83 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 83 K C 2.344 178.939 176.600 -0.008 0.000 1.051 83 K CA 0.734 57.007 56.287 -0.023 0.000 0.931 83 K CB -1.141 31.358 32.500 -0.002 0.000 0.715 83 K HN 0.231 nan 8.250 nan 0.000 0.446 84 C N 0.811 120.126 119.300 0.024 0.000 2.413 84 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 84 C C 2.938 177.929 174.990 0.002 0.000 1.228 84 C CA 1.289 60.328 59.018 0.035 0.000 1.731 84 C CB -1.036 26.740 27.740 0.060 0.000 2.042 84 C HN 0.574 nan 8.230 nan 0.000 0.468 85 A N 0.137 122.948 122.820 -0.015 0.000 1.877 85 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 85 A C 2.353 179.885 177.584 -0.087 0.000 1.186 85 A CA 1.818 53.829 52.037 -0.044 0.000 0.620 85 A CB -0.855 18.127 19.000 -0.031 0.000 0.822 85 A HN 0.724 nan 8.150 nan 0.000 0.443 86 R N -0.228 120.183 120.500 -0.148 0.000 2.112 86 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 86 R C 1.561 177.531 176.300 -0.552 0.000 1.137 86 R CA 2.341 58.231 56.100 -0.350 0.000 0.944 86 R CB -0.558 29.538 30.300 -0.341 0.000 0.857 86 R HN 0.498 nan 8.270 nan 0.000 0.435 87 D N 0.295 120.541 120.400 -0.256 0.000 2.092 87 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 87 D C 1.959 178.400 176.300 0.235 0.000 0.994 87 D CA 1.554 55.559 54.000 0.009 0.000 0.828 87 D CB -0.305 40.706 40.800 0.352 0.000 0.963 87 D HN 0.329 nan 8.370 nan 0.000 0.450 88 I N 0.855 121.546 120.570 0.201 0.000 2.208 88 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 88 I C 2.506 178.735 176.117 0.188 0.000 1.097 88 I CA 1.382 62.809 61.300 0.213 0.000 1.363 88 I CB -0.650 37.389 38.000 0.065 0.000 1.051 88 I HN 0.044 nan 8.210 nan 0.000 0.413 89 G N 0.406 109.245 108.800 0.064 0.000 2.446 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 89 G C 1.450 176.451 174.900 0.169 0.000 1.168 89 G CA 0.707 45.841 45.100 0.057 0.000 0.771 89 G HN 0.196 nan 8.290 nan 0.000 0.551 90 Y N 0.237 120.569 120.300 0.052 0.000 2.053 90 Y HA -0.178 4.372 4.550 -0.000 0.000 0.277 90 Y C 2.692 178.568 175.900 -0.039 0.000 1.159 90 Y CA 0.722 58.808 58.100 -0.023 0.000 1.125 90 Y CB -1.485 36.942 38.460 -0.054 0.000 0.969 90 Y HN 0.282 nan 8.280 nan 0.000 0.492 91 Y N -0.794 119.617 120.300 0.185 0.000 2.069 91 Y HA -0.292 4.258 4.550 -0.000 0.000 0.278 91 Y C 2.579 178.525 175.900 0.078 0.000 1.175 91 Y CA 1.724 59.894 58.100 0.118 0.000 1.134 91 Y CB -1.051 37.488 38.460 0.130 0.000 0.965 91 Y HN 0.103 nan 8.280 nan 0.000 0.498 92 L N 0.412 121.775 121.223 0.234 0.000 2.012 92 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 92 L C 2.519 179.390 176.870 0.001 0.000 1.073 92 L CA 1.836 56.749 54.840 0.122 0.000 0.748 92 L CB -0.747 41.378 42.059 0.109 0.000 0.891 92 L HN 0.126 nan 8.230 nan 0.000 0.431 93 R N -1.226 119.239 120.500 -0.058 0.000 2.094 93 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 93 R C 2.208 178.195 176.300 -0.523 0.000 1.137 93 R CA 2.223 58.143 56.100 -0.299 0.000 0.943 93 R CB -0.206 29.921 30.300 -0.289 0.000 0.850 93 R HN 0.310 nan 8.270 nan 0.000 0.433 94 M N 0.065 119.493 119.600 -0.286 0.000 2.106 94 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 94 M C 2.328 178.578 176.300 -0.083 0.000 1.068 94 M CA 1.419 56.645 55.300 -0.123 0.000 1.100 94 M CB -0.930 31.648 32.600 -0.036 0.000 1.351 94 M HN 0.112 nan 8.290 nan 0.000 0.404 95 V N 0.680 120.567 119.914 -0.044 0.000 2.332 95 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 95 V C 2.707 178.759 176.094 -0.071 0.000 1.055 95 V CA 2.296 64.580 62.300 -0.027 0.000 1.038 95 V CB -1.691 30.190 31.823 0.096 0.000 0.651 95 V HN 0.651 nan 8.190 nan 0.000 0.450 96 T N -2.367 112.141 114.554 -0.076 0.000 2.788 96 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 96 T C 1.900 176.625 174.700 0.042 0.000 1.044 96 T CA 1.563 63.643 62.100 -0.032 0.000 1.139 96 T CB -0.539 68.301 68.868 -0.047 0.000 0.867 96 T HN 0.372 nan 8.240 nan 0.000 0.454 97 Y N 1.132 121.390 120.300 -0.069 0.000 2.224 97 Y HA 0.029 4.579 4.550 -0.000 0.000 0.289 97 Y C 3.193 178.985 175.900 -0.179 0.000 1.146 97 Y CA -0.758 57.294 58.100 -0.079 0.000 1.182 97 Y CB -1.367 37.074 38.460 -0.032 0.000 0.983 97 Y HN 0.359 nan 8.280 nan 0.000 0.524 98 C N -0.329 118.873 119.300 -0.163 0.000 2.432 98 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 98 C C 2.905 177.599 174.990 -0.492 0.000 1.249 98 C CA 0.630 59.301 59.018 -0.578 0.000 1.725 98 C CB -1.434 25.524 27.740 -1.303 0.000 2.028 98 C HN 0.472 nan 8.230 nan 0.000 0.477 99 L N 0.379 121.437 121.223 -0.275 0.000 2.042 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 99 L C 2.391 179.275 176.870 0.023 0.000 1.076 99 L CA 1.650 56.499 54.840 0.015 0.000 0.749 99 L CB -0.532 41.569 42.059 0.070 0.000 0.893 99 L HN 0.381 nan 8.230 nan 0.000 0.432 100 I N -0.411 120.168 120.570 0.014 0.000 2.202 100 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 100 I C 2.673 178.791 176.117 0.002 0.000 1.091 100 I CA 1.163 62.480 61.300 0.030 0.000 1.368 100 I CB -0.405 37.629 38.000 0.056 0.000 1.058 100 I HN 0.179 nan 8.210 nan 0.000 0.410 101 A N 0.223 123.022 122.820 -0.034 0.000 2.066 101 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 101 A C 1.930 179.484 177.584 -0.050 0.000 1.157 101 A CA 1.066 53.068 52.037 -0.058 0.000 0.670 101 A CB -0.719 18.223 19.000 -0.096 0.000 0.804 101 A HN 0.605 nan 8.150 nan 0.000 0.453 102 G N -2.706 106.083 108.800 -0.019 0.000 2.137 102 G HA2 0.216 4.176 3.960 -0.000 0.000 0.237 102 G HA3 0.216 4.176 3.960 -0.000 0.000 0.237 102 G C 0.621 175.555 174.900 0.057 0.000 1.002 102 G CA 0.480 45.601 45.100 0.034 0.000 0.702 102 G HN 1.864 nan 8.290 nan 0.000 0.515 103 G N -2.435 106.375 108.800 0.016 0.000 2.550 103 G HA2 0.693 4.653 3.960 -0.000 0.000 0.293 103 G HA3 0.693 4.653 3.960 -0.000 0.000 0.293 103 G C 0.642 175.474 174.900 -0.113 0.000 1.402 103 G CA 0.864 45.983 45.100 0.031 0.000 0.784 103 G HN 1.249 nan 8.290 nan 0.000 0.482 104 T N -2.022 112.466 114.554 -0.109 0.000 3.118 104 T HA 0.181 4.531 4.350 -0.000 0.000 0.260 104 T C 2.335 176.925 174.700 -0.183 0.000 1.139 104 T CA 1.637 63.591 62.100 -0.243 0.000 1.085 104 T CB -0.113 68.442 68.868 -0.521 0.000 0.934 104 T HN 1.180 nan 8.240 nan 0.000 0.518 105 G N 3.066 111.768 108.800 -0.163 0.000 2.681 105 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 105 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 105 G C -0.518 174.235 174.900 -0.245 0.000 1.210 105 G CA 1.134 46.131 45.100 -0.171 0.000 0.783 105 G HN 0.481 nan 8.290 nan 0.000 0.609 106 P HA -0.077 nan 4.420 nan 0.000 0.216 106 P C 2.003 179.144 177.300 -0.265 0.000 1.150 106 P CA 1.187 64.057 63.100 -0.383 0.000 0.837 106 P CB -0.126 31.496 31.700 -0.130 0.000 0.786 107 M N -0.874 118.659 119.600 -0.112 0.000 2.254 107 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 107 M C 1.121 177.409 176.300 -0.020 0.000 1.066 107 M CA 1.714 56.999 55.300 -0.025 0.000 1.123 107 M CB -0.306 32.317 32.600 0.038 0.000 1.388 107 M HN -0.181 nan 8.290 nan 0.000 0.425 108 D N 0.204 120.585 120.400 -0.032 0.000 2.144 108 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 108 D C 1.725 177.978 176.300 -0.078 0.000 0.978 108 D CA 1.319 55.319 54.000 0.001 0.000 0.833 108 D CB -0.098 40.705 40.800 0.006 0.000 0.961 108 D HN 0.552 nan 8.370 nan 0.000 0.470 109 E N -1.014 119.058 120.200 -0.212 0.000 2.102 109 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 109 E C 1.433 177.964 176.600 -0.115 0.000 0.971 109 E CA 0.347 56.599 56.400 -0.246 0.000 0.821 109 E CB 0.202 29.645 29.700 -0.429 0.000 0.777 109 E HN 0.210 nan 8.360 nan 0.000 0.460 110 Y N -0.397 119.871 120.300 -0.054 0.000 2.490 110 Y HA 0.143 4.693 4.550 -0.000 0.000 0.285 110 Y C 1.765 177.593 175.900 -0.119 0.000 1.117 110 Y CA 0.283 58.333 58.100 -0.082 0.000 1.262 110 Y CB 0.087 38.504 38.460 -0.072 0.000 1.043 110 Y HN 0.096 nan 8.280 nan 0.000 0.553 111 L N -2.056 119.176 121.223 0.015 0.000 2.641 111 L HA 0.220 4.560 4.340 -0.000 0.000 0.207 111 L C 1.635 178.455 176.870 -0.084 0.000 1.049 111 L CA 0.466 55.247 54.840 -0.098 0.000 0.866 111 L CB -0.056 41.865 42.059 -0.231 0.000 1.264 111 L HN -0.085 nan 8.230 nan 0.000 0.483 112 I N 1.160 121.704 120.570 -0.043 0.000 2.333 112 I HA -0.013 4.157 4.170 -0.000 0.000 0.246 112 I C 1.316 177.422 176.117 -0.018 0.000 1.106 112 I CA 0.624 61.910 61.300 -0.023 0.000 1.411 112 I CB -0.172 37.836 38.000 0.013 0.000 1.082 112 I HN 0.218 nan 8.210 nan 0.000 0.420 113 A N 0.863 123.676 122.820 -0.012 0.000 2.515 113 A HA 0.387 4.707 4.320 -0.000 0.000 0.263 113 A C 1.288 178.868 177.584 -0.006 0.000 1.096 113 A CA 0.713 52.744 52.037 -0.009 0.000 0.769 113 A CB -0.817 18.177 19.000 -0.009 0.000 1.040 113 A HN 0.754 nan 8.150 nan 0.000 0.505 114 G N 2.093 110.890 108.800 -0.004 0.000 2.213 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 114 G C 0.910 175.812 174.900 0.004 0.000 0.991 114 G CA 0.521 45.623 45.100 0.003 0.000 0.629 114 G HN 0.935 nan 8.290 nan 0.000 0.517 115 I N 2.113 122.677 120.570 -0.010 0.000 2.163 115 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 115 I C 2.281 178.397 176.117 -0.003 0.000 1.085 115 I CA 2.565 63.856 61.300 -0.015 0.000 1.347 115 I CB -0.261 37.720 38.000 -0.031 0.000 1.044 115 I HN 0.265 nan 8.210 nan 0.000 0.408 116 D N 0.232 120.628 120.400 -0.006 0.000 2.133 116 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 116 D C 2.143 178.446 176.300 0.005 0.000 0.997 116 D CA 1.511 55.507 54.000 -0.007 0.000 0.840 116 D CB -0.229 40.564 40.800 -0.012 0.000 0.947 116 D HN 0.477 nan 8.370 nan 0.000 0.452 117 E N -0.008 120.201 120.200 0.014 0.000 2.072 117 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 117 E C 2.319 178.956 176.600 0.062 0.000 0.985 117 E CA 0.314 56.729 56.400 0.025 0.000 0.801 117 E CB 0.037 29.751 29.700 0.024 0.000 0.750 117 E HN 0.027 nan 8.360 nan 0.000 0.452 118 V N 1.891 121.860 119.914 0.091 0.000 2.255 118 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 118 V C 1.736 177.947 176.094 0.195 0.000 1.051 118 V CA 1.936 64.346 62.300 0.183 0.000 1.018 118 V CB -0.520 31.374 31.823 0.120 0.000 0.641 118 V HN 0.311 nan 8.190 nan 0.000 0.445 119 N N -0.367 118.389 118.700 0.093 0.000 2.244 119 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 119 N C 1.932 177.461 175.510 0.032 0.000 1.016 119 N CA 1.043 54.132 53.050 0.065 0.000 0.866 119 N CB -0.397 38.093 38.487 0.005 0.000 0.980 119 N HN 0.407 nan 8.380 nan 0.000 0.430 120 R N 0.444 120.954 120.500 0.016 0.000 2.057 120 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 120 R C 1.660 177.946 176.300 -0.022 0.000 1.136 120 R CA 1.361 57.453 56.100 -0.014 0.000 0.952 120 R CB -0.318 29.971 30.300 -0.018 0.000 0.848 120 R HN 0.141 nan 8.270 nan 0.000 0.430 121 T N 0.431 114.971 114.554 -0.023 0.000 2.684 121 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 121 T C 1.244 175.796 174.700 -0.247 0.000 1.036 121 T CA 1.453 63.466 62.100 -0.145 0.000 1.148 121 T CB -0.223 68.527 68.868 -0.196 0.000 0.863 121 T HN 0.163 nan 8.240 nan 0.000 0.436 122 F N 0.990 120.939 119.950 -0.002 0.000 2.797 122 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 122 F C 0.938 176.728 175.800 -0.016 0.000 1.130 122 F CA -0.149 57.854 58.000 0.005 0.000 1.387 122 F CB -0.404 38.615 39.000 0.030 0.000 1.107 122 F HN 0.123 nan 8.300 nan 0.000 0.577 123 E N 1.036 121.277 120.200 0.069 0.000 2.252 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.218 123 E C -0.763 175.798 176.600 -0.065 0.000 1.253 123 E CA -0.018 56.373 56.400 -0.016 0.000 0.705 123 E CB -1.555 28.131 29.700 -0.022 0.000 1.172 123 E HN 0.352 nan 8.360 nan 0.000 0.369 124 L N 0.227 121.410 121.223 -0.067 0.000 2.322 124 L HA 0.431 4.771 4.340 -0.000 0.000 0.279 124 L C 0.611 177.120 176.870 -0.602 0.000 1.036 124 L CA -0.649 54.062 54.840 -0.217 0.000 0.807 124 L CB 1.802 43.960 42.059 0.164 0.000 1.226 124 L HN -0.001 nan 8.230 nan 0.000 0.433 125 S N 2.293 117.037 115.700 -1.594 0.000 2.475 125 S HA 0.362 4.832 4.470 -0.000 0.000 0.281 125 S C -1.744 172.411 174.600 -0.742 0.000 1.198 125 S CA -1.449 55.988 58.200 -1.271 0.000 1.063 125 S CB 1.320 63.467 63.200 -1.756 0.000 0.972 125 S HN 0.365 nan 8.310 nan 0.000 0.486 126 P HA -0.048 nan 4.420 nan 0.000 0.219 126 P C 1.306 178.562 177.300 -0.073 0.000 1.146 126 P CA 0.885 63.953 63.100 -0.053 0.000 0.808 126 P CB 0.097 31.765 31.700 -0.054 0.000 0.779 127 S N -1.773 113.777 115.700 -0.250 0.000 2.399 127 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 127 S C 1.422 176.008 174.600 -0.024 0.000 1.022 127 S CA 0.907 59.042 58.200 -0.109 0.000 0.983 127 S CB -0.786 62.333 63.200 -0.136 0.000 0.803 127 S HN 0.241 nan 8.310 nan 0.000 0.480 128 W N 0.691 121.764 121.300 -0.379 0.000 2.379 128 W HA 0.043 4.703 4.660 -0.000 0.000 0.307 128 W C 1.923 178.287 176.519 -0.257 0.000 1.200 128 W CA 0.104 57.184 57.345 -0.443 0.000 1.297 128 W CB -1.631 27.450 29.460 -0.631 0.000 1.140 128 W HN 0.399 nan 8.180 nan 0.000 0.507 129 Y N 0.062 120.415 120.300 0.088 0.000 2.242 129 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 129 Y C 2.475 178.312 175.900 -0.105 0.000 1.137 129 Y CA 1.113 59.151 58.100 -0.103 0.000 1.181 129 Y CB -1.222 37.083 38.460 -0.258 0.000 0.989 129 Y HN -0.184 nan 8.280 nan 0.000 0.527 130 I N -0.041 120.602 120.570 0.121 0.000 2.194 130 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 130 I C 2.467 178.656 176.117 0.120 0.000 1.093 130 I CA 1.782 63.142 61.300 0.100 0.000 1.355 130 I CB -0.213 37.851 38.000 0.107 0.000 1.046 130 I HN 0.170 nan 8.210 nan 0.000 0.413 131 E N 1.270 121.579 120.200 0.182 0.000 2.072 131 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 131 E C 2.102 178.765 176.600 0.106 0.000 0.985 131 E CA 1.596 58.097 56.400 0.170 0.000 0.801 131 E CB -0.187 29.675 29.700 0.271 0.000 0.750 131 E HN 0.419 nan 8.360 nan 0.000 0.452 132 A N 0.285 123.139 122.820 0.057 0.000 1.933 132 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 132 A C 2.259 179.897 177.584 0.090 0.000 1.175 132 A CA 1.509 53.558 52.037 0.021 0.000 0.628 132 A CB -0.656 18.322 19.000 -0.038 0.000 0.814 132 A HN 0.340 nan 8.150 nan 0.000 0.444 133 L N -1.094 120.169 121.223 0.066 0.000 2.131 133 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 133 L C 2.490 179.427 176.870 0.112 0.000 1.087 133 L CA 1.273 56.167 54.840 0.090 0.000 0.767 133 L CB -0.371 41.726 42.059 0.064 0.000 0.917 133 L HN 0.277 nan 8.230 nan 0.000 0.441 134 K N -0.619 119.843 120.400 0.102 0.000 2.103 134 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 134 K C 2.148 178.792 176.600 0.074 0.000 1.048 134 K CA 1.676 58.013 56.287 0.083 0.000 0.930 134 K CB -0.239 32.307 32.500 0.078 0.000 0.716 134 K HN 0.195 nan 8.250 nan 0.000 0.444 135 Y N 1.630 121.924 120.300 -0.011 0.000 2.163 135 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 135 Y C 1.842 177.726 175.900 -0.027 0.000 1.136 135 Y CA 1.331 59.414 58.100 -0.029 0.000 1.147 135 Y CB -0.130 38.308 38.460 -0.037 0.000 0.987 135 Y HN -0.070 nan 8.280 nan 0.000 0.509 136 I N 0.357 121.035 120.570 0.179 0.000 2.118 136 I HA -0.420 3.750 4.170 -0.000 0.000 0.241 136 I C 2.375 178.474 176.117 -0.029 0.000 1.070 136 I CA 1.934 63.300 61.300 0.110 0.000 1.327 136 I CB -0.599 37.519 38.000 0.197 0.000 1.034 136 I HN 0.193 nan 8.210 nan 0.000 0.405 137 K N 0.896 121.299 120.400 0.005 0.000 2.032 137 K HA -0.282 4.038 4.320 -0.000 0.000 0.218 137 K C 2.206 178.542 176.600 -0.441 0.000 1.054 137 K CA 2.179 58.389 56.287 -0.127 0.000 0.941 137 K CB -0.471 32.020 32.500 -0.015 0.000 0.720 137 K HN 0.404 nan 8.250 nan 0.000 0.449 138 A N 1.084 123.708 122.820 -0.327 0.000 2.019 138 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 138 A C 1.393 178.712 177.584 -0.442 0.000 1.164 138 A CA 1.534 53.363 52.037 -0.345 0.000 0.644 138 A CB -0.143 18.686 19.000 -0.285 0.000 0.805 138 A HN 0.323 nan 8.150 nan 0.000 0.449 139 N N -1.234 117.143 118.700 -0.538 0.000 2.197 139 N HA 0.040 4.780 4.740 -0.000 0.000 0.228 139 N C 0.724 176.087 175.510 -0.246 0.000 1.212 139 N CA 0.606 53.393 53.050 -0.439 0.000 0.883 139 N CB 0.163 38.255 38.487 -0.657 0.000 1.107 139 N HN 0.825 nan 8.380 nan 0.000 0.519 140 H N -0.260 118.758 119.070 -0.087 0.000 2.462 140 H HA 0.184 4.740 4.556 -0.000 0.000 0.292 140 H C 1.451 176.767 175.328 -0.020 0.000 1.049 140 H CA 0.996 57.027 56.048 -0.027 0.000 1.334 140 H CB -0.517 29.248 29.762 0.005 0.000 1.404 140 H HN 0.090 nan 8.280 nan 0.000 0.544 141 G N 0.364 109.230 108.800 0.110 0.000 2.198 141 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 141 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 141 G C -0.127 174.883 174.900 0.184 0.000 1.025 141 G CA 0.436 45.602 45.100 0.109 0.000 0.769 141 G HN 0.458 nan 8.290 nan 0.000 0.507 142 L N -0.372 121.063 121.223 0.353 0.000 2.399 142 L HA 0.791 5.131 4.340 -0.000 0.000 0.265 142 L C 0.793 177.731 176.870 0.114 0.000 1.089 142 L CA -0.327 54.593 54.840 0.134 0.000 0.802 142 L CB 1.551 43.573 42.059 -0.062 0.000 1.180 142 L HN 0.347 nan 8.230 nan 0.000 0.454 143 A N 0.478 123.331 122.820 0.054 0.000 2.386 143 A HA 0.837 5.157 4.320 -0.000 0.000 0.308 143 A C 0.203 177.801 177.584 0.024 0.000 1.128 143 A CA 0.038 52.100 52.037 0.041 0.000 0.789 143 A CB 1.149 20.167 19.000 0.030 0.000 1.325 143 A HN 0.949 nan 8.150 nan 0.000 0.437 144 G N 0.842 109.655 108.800 0.021 0.000 2.578 144 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.275 144 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.275 144 G C 0.389 175.292 174.900 0.005 0.000 1.271 144 G CA 0.839 45.946 45.100 0.012 0.000 0.941 144 G HN 0.813 nan 8.290 nan 0.000 0.564 145 D N 0.175 120.576 120.400 0.002 0.000 2.157 145 D HA -0.110 4.530 4.640 -0.000 0.000 0.191 145 D C 2.833 179.126 176.300 -0.012 0.000 1.004 145 D CA 3.106 57.104 54.000 -0.004 0.000 0.854 145 D CB -0.925 39.876 40.800 0.001 0.000 0.936 145 D HN 1.014 nan 8.370 nan 0.000 0.446 146 A N 1.069 123.883 122.820 -0.010 0.000 1.881 146 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 146 A C 2.366 179.912 177.584 -0.064 0.000 1.215 146 A CA 3.389 55.410 52.037 -0.026 0.000 0.648 146 A CB -1.177 17.809 19.000 -0.025 0.000 0.832 146 A HN 0.301 nan 8.150 nan 0.000 0.455 147 A N -0.583 122.205 122.820 -0.052 0.000 1.865 147 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 147 A C 2.588 180.159 177.584 -0.022 0.000 1.191 147 A CA 2.640 54.649 52.037 -0.047 0.000 0.623 147 A CB -1.259 17.785 19.000 0.075 0.000 0.826 147 A HN 1.329 nan 8.150 nan 0.000 0.444 148 A N -0.750 122.062 122.820 -0.013 0.000 1.940 148 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 148 A C 2.072 179.615 177.584 -0.069 0.000 1.176 148 A CA 1.939 53.962 52.037 -0.023 0.000 0.631 148 A CB -0.511 18.476 19.000 -0.021 0.000 0.814 148 A HN 0.687 nan 8.150 nan 0.000 0.446 149 E N -0.529 119.621 120.200 -0.083 0.000 2.051 149 E HA -0.025 4.325 4.350 -0.000 0.000 0.189 149 E C 2.247 178.744 176.600 -0.173 0.000 0.979 149 E CA 0.758 57.065 56.400 -0.155 0.000 0.803 149 E CB -0.190 29.470 29.700 -0.066 0.000 0.761 149 E HN 0.532 nan 8.360 nan 0.000 0.451 150 A N 1.421 124.216 122.820 -0.042 0.000 1.902 150 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 150 A C 1.889 179.507 177.584 0.056 0.000 1.181 150 A CA 1.591 53.658 52.037 0.050 0.000 0.623 150 A CB -0.638 18.294 19.000 -0.114 0.000 0.818 150 A HN 0.233 nan 8.150 nan 0.000 0.443 151 N N 0.517 119.232 118.700 0.025 0.000 2.149 151 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 151 N C 2.071 177.593 175.510 0.020 0.000 1.019 151 N CA 1.771 54.870 53.050 0.083 0.000 0.857 151 N CB -0.529 38.014 38.487 0.094 0.000 0.997 151 N HN 0.643 nan 8.380 nan 0.000 0.426 152 S N -0.065 115.566 115.700 -0.115 0.000 2.383 152 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 152 S C 1.858 176.371 174.600 -0.146 0.000 1.030 152 S CA 0.897 58.981 58.200 -0.193 0.000 1.002 152 S CB -0.553 62.426 63.200 -0.368 0.000 0.829 152 S HN 0.328 nan 8.310 nan 0.000 0.467 153 Y N 1.119 121.460 120.300 0.069 0.000 2.220 153 Y HA 0.198 4.748 4.550 -0.000 0.000 0.291 153 Y C 2.415 178.427 175.900 0.186 0.000 1.129 153 Y CA 0.139 58.302 58.100 0.105 0.000 1.161 153 Y CB -0.815 37.677 38.460 0.053 0.000 0.997 153 Y HN 0.213 nan 8.280 nan 0.000 0.522 154 L N 0.310 121.709 121.223 0.293 0.000 2.042 154 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 154 L C 1.770 178.764 176.870 0.207 0.000 1.076 154 L CA 1.721 56.708 54.840 0.244 0.000 0.749 154 L CB -1.190 40.993 42.059 0.206 0.000 0.893 154 L HN 0.234 nan 8.230 nan 0.000 0.432 155 D N -2.138 118.365 120.400 0.172 0.000 2.183 155 D HA -0.214 4.426 4.640 -0.000 0.000 0.203 155 D C 2.075 178.478 176.300 0.171 0.000 0.969 155 D CA 0.753 54.837 54.000 0.140 0.000 0.842 155 D CB -0.024 40.834 40.800 0.097 0.000 0.957 155 D HN 0.327 nan 8.370 nan 0.000 0.484 156 Y N 1.999 122.355 120.300 0.093 0.000 2.097 156 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 156 Y C 2.336 178.309 175.900 0.122 0.000 1.152 156 Y CA 1.931 60.093 58.100 0.103 0.000 1.136 156 Y CB -0.454 38.090 38.460 0.140 0.000 0.975 156 Y HN -0.049 nan 8.280 nan 0.000 0.498 157 A N 0.581 123.564 122.820 0.271 0.000 1.884 157 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 157 A C 2.300 179.943 177.584 0.098 0.000 1.197 157 A CA 2.436 54.597 52.037 0.207 0.000 0.637 157 A CB -1.363 17.853 19.000 0.360 0.000 0.827 157 A HN 0.603 nan 8.150 nan 0.000 0.450 158 I N 0.023 120.651 120.570 0.097 0.000 2.208 158 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 158 I C 2.233 178.359 176.117 0.015 0.000 1.097 158 I CA 1.316 62.651 61.300 0.057 0.000 1.363 158 I CB -0.486 37.555 38.000 0.068 0.000 1.051 158 I HN 0.369 nan 8.210 nan 0.000 0.413 159 N N 0.916 119.607 118.700 -0.014 0.000 2.205 159 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 159 N C 1.869 177.317 175.510 -0.102 0.000 1.015 159 N CA 1.629 54.644 53.050 -0.057 0.000 0.862 159 N CB -0.136 38.307 38.487 -0.073 0.000 0.986 159 N HN 0.387 nan 8.380 nan 0.000 0.429 160 A N 0.461 123.187 122.820 -0.156 0.000 2.014 160 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 160 A C 1.677 179.223 177.584 -0.064 0.000 1.163 160 A CA 0.640 52.582 52.037 -0.157 0.000 0.652 160 A CB -0.112 18.768 19.000 -0.201 0.000 0.808 160 A HN 0.203 nan 8.150 nan 0.000 0.449 161 L N 1.119 122.328 121.223 -0.024 0.000 3.034 161 L HA 0.177 4.517 4.340 -0.000 0.000 0.245 161 L C 0.606 177.474 176.870 -0.004 0.000 1.295 161 L CA -0.279 54.560 54.840 -0.001 0.000 1.068 161 L CB 0.082 42.159 42.059 0.030 0.000 1.426 161 L HN 0.470 nan 8.230 nan 0.000 0.531 162 S N 0.000 115.692 115.700 -0.014 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 162 S CB 0.000 63.202 63.200 0.003 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517